5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine

C27H30FN7O — CID 118072827

IUPAC5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN([C@@H]6CCOC[C@@H]6F)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C27H30FN7O/c1-33-16-22(14-31-33)19-3-2-4-20(11-19)27-29-12-21(13-30-27)23-15-32-35(17-23)24-5-8-34(9-6-24)26-7-10-36-18-25(26)28/h2-4,11-17,24-26H,5-10,18H2,1H3/t25-,26+/m0/s1
InChIKeyHXRVOUAYRLMONJ-IZZNHLLZSA-N
MW487.58 g/mol
LogP4.17
Rot. Bonds5

About 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine

5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine (PubChem CID 118072827) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
PubChem CID118072827
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN([C@@H]6CCOC[C@@H]6F)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C27H30FN7O/c1-33-16-22(14-31-33)19-3-2-4-20(11-19)27-29-12-21(13-30-27)23-15-32-35(17-23)24-5-8-34(9-6-24)26-7-10-36-18-25(26)28/h2-4,11-17,24-26H,5-10,18H2,1H3/t25-,26+/m0/s1
InChIKeyHXRVOUAYRLMONJ-IZZNHLLZSA-N
XLogP4.17
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The IUPAC name of 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine (CID 118072827) is 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine.
What is the SMILES notation for 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The canonical SMILES for 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCN([C@@H]6CCOC[C@@H]6F)CC5)c4)cn3)c2)cn1.
What is the InChIKey of 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
The InChIKey is HXRVOUAYRLMONJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-33-16-22(14-31-33)19-3-2-4-20(11-19)27-29-12-21(13-30-27)23-15-32-35(17-23)24-5-8-34(9-6-24)26-7-10-36-18-25(26)28/h2-4,11-17,24-26H,5-10,18H2,1H3/t25-,26+/m0/s1.
What are the key properties of 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine?
5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine has a molecular weight of 487.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[(3R,4R)-3-fluorooxan-4-yl]piperidin-4-yl]pyrazol-4-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine is sourced from PubChem (CID 118072827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).